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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structure and Stability of Small NaC_n, NaC_n~+, and NaC_n~- Clusters: A Theoretical Study
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Structure and Stability of Small NaC_n, NaC_n~+, and NaC_n~- Clusters: A Theoretical Study

机译：小NaC_n，NaC_n〜+和NaC_n〜-团簇的结构和稳定性：理论研究

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摘要

NaC_n, NaC_n~+, and NaC_n~- (n = 1-8) open-chain and cyclic clusters have been studied using the B3LYP method. Predictions for several molecular properties that could help in possible experimental characterization, such as equilibrium geometries, electronic energies, dipole moments, and vibrational frequencies, are provided. NaC_n open-chain clusters are predicted to be linear with ~2Π lowest-lying states, whereas for both cationic and anionic clusters the lowest-lying state alternates between singlet and triplet. Also, cyclic neutral clusters have doublet lowest-lying states. An even-odd alternation in stability is observed for both cationic and anionic cyclic clusters, whereas no parity effect is observed generally for the corresponding neutrals. Ionization potentials and electron affinities of NaCn cyclic clusters also exhibit a clear even-odd parity effect. It is generally observed that removing an electron destabilizes the cyclic isomer, whereas adding an electron generally increases the stability of the cyclic species. NaC_2 and NaC_3 are predicted to have cyclic ground states, whereas most anionic clusters up to n = 8 prefer also a cyclic arrangement.
机译：已使用B3LYP方法研究了NaC_n，NaC_n〜+和NaC_n〜-（n = 1-8）开链和环状簇。提供了对可能有助于实验表征的几种分子特性的预测，例如平衡几何形状，电子能量，偶极矩和振动频率。预测NaC_n开链簇与〜2Π最低位态呈线性，而对于阳离子和阴离子簇，最低位态在单重态和三重态之间交替。同样，循环中性簇具有最低的双重态。对于阳离子和阴离子环状簇，在稳定性上均出现奇数交替变化，而对于相应的中性分子，通常观察不到奇偶效应。 NaCn环状簇的电离势和电子亲和力也表现出明显的奇偶校验效应。通常观察到，除去电子会破坏环状异构体的稳定性，而加入电子通常会增加环状物质的稳定性。预计NaC_2和NaC_3具有环状基态，而最多n = 8的大多数阴离子簇也更喜欢环状排列。

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